Structural changes in zirconolite under α-decay

Chappell, Helen F and Dove, Martin T. and Trachenko, Kostya and McKnight, Ruth E. A. and Carpenter, Michael A. and Redfern, Simon A. T. (2013) Structural changes in zirconolite under α-decay. Journal of Physics: Condensed Matter, 25 (5). 055401. ISSN 0953-8984, 1361-648X DOI

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We report the simulation of alpha recoil cascades in zirconolite ( CaZrTi2O7 ) using the molecular dynamics method under a variety of simulation conditions. Interatomic potentials have been developed through fitting to crystalline and melted structures and their energy surfaces obtained from ab initio calculations. Single and double cascades have been modelled, showing that damage recovery in damaged crystalline material is greatly impaired when there are multiple events. The calcium ions are significantly easier to displace than other ions, which is consistent with a recent ab initio study of defect energies.

Item Type: Article
Uncontrolled Keywords: 2012AREP; IA65;
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Journal of Physics: Condensed Matter
Volume: 25
Page Range: 055401
Identification Number:
Depositing User: Sarah Humbert
Date Deposited: 26 Jan 2013 11:00
Last Modified: 23 Jul 2013 10:05

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